ChemSpider 2D Image | 4-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one | C22H24O6

4-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one

  • Molecular FormulaC22H24O6
  • Average mass384.422 Da
  • Monoisotopic mass384.157288 Da
  • ChemSpider ID191710

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
4-(3,4-Diméthoxyphényl)-6,7-diméthoxy-3a,4,9,9a-tétrahydronaphto[2,3-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-1(3H)-one, 4-(3,4-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-6,7-dimethoxy- [ACD/Index Name]
Dimethyl-α-conidendrin
Hydroconidrin methyl ether
Naphtho[2,3-c]furan-1(3H)-one, 4-(3,4-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-6,7-dimethoxy-, (3aα,4α,9aα)-
Naphtho[2,3-c]furan-1(3H)-one, 4-(3,4-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-6,7-dimethoxy-, (3aα,4α,9aβ)-(-)-
Naphtho[2,3-c]furan-1(3H)-one, 4-(3,4-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-6,7-dimethoxy-, [3aR-(3aα,4α,9aα)]-
Naphtho[2,3-c]furan-1(3H)-one, 4-(3,4-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-6,7-dimethoxy-, [3aS-(3aα,4α,9aβ)]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS122538 [DBID]
AIDS-122538 [DBID]
NSC193402 [DBID]
NSC4588 [DBID]
NSC4589 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 552.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 241.1±30.2 °C
Index of Refraction: 1.562
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.86
ACD/KOC (pH 5.5): 959.34
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.86
ACD/KOC (pH 7.4): 959.34
Polar Surface Area: 63 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 318.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  75.24
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016231 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -9.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3757
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1077  (months      )
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7150
   Biowin6 (MITI Non-Linear Model):   0.4896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6803
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 11.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6743 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.828E+005
      Log Koc:  5.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.838 (BCF = 6.885)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.17E+008  hours   (9.042E+006 days)
    Half-Life from Model Lake : 2.367E+009  hours   (9.864E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00236         2.32         1000       
   Water     23.3            1.44e+003    1000       
   Soil      76.6            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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